ACCESSION: MSBNK-Eawag_Additional_Specs-ET201504
RECORD_TITLE: PRZ_M310; LC-ESI-QFT; MS2; CE: 50; R=35000; [M+H]+
DATE: 2016.03.01
AUTHORS: A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
PUBLICATION: Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175–88. DOI:10.1021/acs.est.6b01301
COMMENT: CONFIDENCE Transformation product, tentative ID (Level 2b)
COMMENT: INTERNAL_ID 2015
CH$NAME: PRZ_M310
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C12H14Cl3NO2
CH$EXACT_MASS: 309.0090
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C=O
CH$IUPAC: InChI=1S/C12H14Cl3NO2/c1-2-3-16(8-17)4-5-18-12-10(14)6-9(13)7-11(12)15/h6-8H,2-5H2,1H3
CH$LINK: INCHIKEY
UYGPHUXNXJCWGM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
34451941
CH$LINK: COMPTOX
DTXSID00891617
CH$LINK: PUBCHEM
CID:133052773
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT C isopropanol
MS$FOCUSED_ION: BASE_PEAK 267.1229
MS$FOCUSED_ION: PRECURSOR_M/Z 310.0163
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.9
PK$SPLASH: splash10-00di-9600000000-ca12839b155267573712
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.93
55.0179 C3H3O+ 1 55.0178 0.26
55.0543 C4H7+ 1 55.0542 1.01
56.0495 C3H6N+ 1 56.0495 0.82
57.0335 C3H5O+ 1 57.0335 0.63
57.0699 C4H9+ 1 57.0699 0.63
58.0652 C3H8N+ 1 58.0651 0.74
59.0491 C3H7O+ 1 59.0491 0
60.0808 C3H10N+ 1 60.0808 1.15
67.0543 C5H7+ 1 67.0542 0.36
69.0336 C4H5O+ 1 69.0335 0.97
69.0699 C5H9+ 1 69.0699 0.64
70.0288 C3H4NO+ 1 70.0287 0.44
70.0651 C4H8N+ 1 70.0651 0.22
71.0492 C4H7O+ 1 71.0491 0.64
71.0855 C5H11+ 1 71.0855 -0.22
72.0444 C3H6NO+ 1 72.0444 0.08
72.0808 C4H10N+ 1 72.0808 0.28
79.0543 C6H7+ 1 79.0542 0.76
81.0335 C5H5O+ 1 81.0335 -0.36
81.0699 C6H9+ 1 81.0699 0.67
82.0733 CH10N2O2+ 1 82.0737 -4.18
83.0491 C5H7O+ 1 83.0491 -0.44
83.0856 C6H11+ 1 83.0855 0.56
84.0808 C5H10N+ 1 84.0808 0.25
85.0284 C4H5O2+ 1 85.0284 0.25
85.0649 C5H9O+ 2 85.0648 1.31
85.1012 C6H13+ 1 85.1012 0.58
86.0601 C4H8NO+ 1 86.06 0.27
86.0965 C5H12N+ 1 86.0964 0.7
87.0441 C4H7O2+ 2 87.0441 0.86
87.0679 C4H9NO+ 1 87.0679 0.71
91.0542 C7H7+ 1 91.0542 -0.05
93.0699 C7H9+ 1 93.0699 0.69
94.0733 C2H10N2O2+ 1 94.0737 -4.56
95.0491 C6H7O+ 1 95.0491 -0.35
95.0856 C7H11+ 1 95.0855 0.68
96.0889 C2H12N2O2+ 1 96.0893 -4.3
97.0649 C6H9O+ 2 97.0648 1.15
97.1012 C7H13+ 1 97.1012 -0.27
98.0964 C6H12N+ 1 98.0964 -0.17
100.0757 C5H10NO+ 1 100.0757 0.39
101.0598 C5H9O2+ 2 101.0597 0.84
105.07 C8H9+ 1 105.0699 0.93
106.0733 C3H10N2O2+ 1 106.0737 -3.93
107.049 C7H7O+ 1 107.0491 -1.17
107.0856 C8H11+ 1 107.0855 0.68
108.089 C3H12N2O2+ 1 108.0893 -3.08
109.0649 C7H9O+ 2 109.0648 0.66
109.1012 C8H13+ 1 109.1012 0.3
110.0682 C2H10N2O3+ 1 110.0686 -3.18
111.044 C6H7O2+ 1 111.0441 -0.85
114.0914 C6H12NO+ 1 114.0913 0.5
115.039 C2H10ClNO2+ 1 115.0395 -3.71
117.0699 C9H9+ 1 117.0699 -0.06
118.0733 C4H10N2O2+ 1 118.0737 -3.11
119.0492 C8H7O+ 2 119.0491 0.27
119.0604 C7H7N2+ 1 119.0604 0.43
119.0856 C9H11+ 1 119.0855 0.9
120.0526 C3H8N2O3+ 1 120.0529 -3.19
120.0889 C4H12N2O2+ 1 120.0893 -3.89
121.0647 C8H9O+ 2 121.0648 -0.69
121.1012 C9H13+ 1 121.1012 0.31
123.0441 C7H7O2+ 2 123.0441 0.19
123.0806 C8H11O+ 2 123.0804 0.92
123.1172 C9H15+ 1 123.1168 2.71
125.0595 C7H9O2+ 1 125.0597 -1.27
126.0219 C8H2N2+ 1 126.0212 4.99
129.0655 C5H9N2O2+ 1 129.0659 -3.06
129.0699 C10H9+ 1 129.0699 0.05
130.0778 C10H10+ 1 130.0777 0.64
131.0854 C10H11+ 1 131.0855 -0.63
133.0647 C9H9O+ 2 133.0648 -0.33
133.1013 C10H13+ 1 133.1012 1.09
134.0683 C4H10N2O3+ 1 134.0686 -2.31
135.0805 C9H11O+ 2 135.0804 0.46
135.1168 C10H15+ 1 135.1168 -0.51
137.0597 C8H9O2+ 2 137.0597 0.3
143.0857 C11H11+ 1 143.0855 0.94
144.0894 C6H12N2O2+ 2 144.0893 0.38
145.1014 C11H13+ 1 145.1012 1.8
146.1047 C6H14N2O2+ 1 146.105 -2.11
147.117 C11H15+ 1 147.1168 1.28
149.0236 C5H8ClNO2+ 1 149.0238 -1.3
149.0963 C10H13O+ 1 149.0961 1.24
151.1117 C10H15O+ 1 151.1117 -0.27
153.1022 C8H13N2O+ 1 153.1022 -0.11
158.0965 C11H12N+ 1 158.0964 0.22
159.0803 C11H11O+ 2 159.0804 -0.59
159.1166 C12H15+ 1 159.1168 -1.51
161.0964 C11H13O+ 1 161.0961 1.8
163.1114 C11H15O+ 1 163.1117 -1.94
165.0541 C9H9O3+ 2 165.0546 -3.26
170.0859 C10H15Cl+ 1 170.0857 1.26
173.0965 C12H13O+ 1 173.0961 2.35
175.1119 C12H15O+ 1 175.1117 0.78
179.1067 C11H15O2+ 1 179.1067 -0.01
194.105 C10H14N2O2+ 1 194.105 -0.11
194.917 C6H2Cl3O+ 1 194.9166 2.02
196.9318 C6H4Cl3O+ 1 196.9322 -2.32
222.9477 C8H6Cl3O+ 1 222.9479 -0.94
282.0218 C11H15Cl3NO+ 1 282.0214 1.38
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
53.0023 1578.4 11
55.0179 6023.4 43
55.0543 8370.1 60
56.0495 4470.1 32
57.0335 1883.5 13
57.0699 18333.6 132
58.0652 17106.1 123
59.0491 10156.1 73
60.0808 1237.7 8
67.0543 23123.5 167
69.0336 1758.3 12
69.0699 18156.6 131
70.0288 7394.1 53
70.0651 18140.4 131
71.0492 8726.3 63
71.0855 7003 50
72.0444 138124.2 999
72.0808 9231.9 66
79.0543 19806.1 143
81.0335 2085.8 15
81.0699 23094.6 167
82.0733 4537 32
83.0491 4550 32
83.0856 10351.9 74
84.0808 1654.1 11
85.0284 13144.7 95
85.0649 1732.1 12
85.1012 2243.3 16
86.0601 34128.8 246
86.0965 12170.7 88
87.0441 7536.6 54
87.0679 5030.4 36
91.0542 18941.5 136
93.0699 17751.1 128
94.0733 4209.5 30
95.0491 6480.5 46
95.0856 15972.1 115
96.0889 2605.7 18
97.0649 5196.7 37
97.1012 6090.2 44
98.0964 2578.3 18
100.0757 34734.5 251
101.0598 17759.5 128
105.07 31464.8 227
106.0733 7370.5 53
107.049 3733.4 27
107.0856 11851.1 85
108.089 4402.6 31
109.0649 6612 47
109.1012 10192 73
110.0682 1714 12
111.044 2012 14
114.0914 42062.3 304
115.039 8310.8 60
117.0699 7975.9 57
118.0733 2222 16
119.0492 19912.6 144
119.0604 1216.7 8
119.0856 11495 83
120.0526 11242.4 81
120.0889 4895.2 35
121.0647 2556.5 18
121.1012 8855.7 64
123.0441 1621.6 11
123.0806 2089.3 15
123.1172 1262.4 9
125.0595 1336.4 9
126.0219 6996.8 50
129.0655 1454.3 10
129.0699 5919.2 42
130.0778 1393.5 10
131.0854 14429.3 104
133.0647 1704.8 12
133.1013 11413.2 82
134.0683 1187.2 8
135.0805 2162.6 15
135.1168 2585.3 18
137.0597 5160 37
143.0857 4621.9 33
144.0894 1438.9 10
145.1014 7563.3 54
146.1047 5093.3 36
147.117 1965.5 14
149.0236 5490.7 39
149.0963 6532.9 47
151.1117 1425.9 10
153.1022 4418 31
158.0965 2173.6 15
159.0803 1264.3 9
159.1166 4181.3 30
161.0964 1503.7 10
163.1114 1859 13
165.0541 1236.1 8
170.0859 6245.1 45
173.0965 1544.1 11
175.1119 2230.2 16
179.1067 1217.9 8
194.105 1084.1 7
194.917 1478.5 10
196.9318 1595.8 11
222.9477 2712.9 19
282.0218 1549.2 11
//
